DS-7423 - Moligand™ , Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of p, Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;

CAS: D609983 Cat. No.: D609983 PubChem CID: 45378170

GRADE & PURITY Moligand™

Synonyms

DS7423

Storage

Room temperature

Specifications

Synonyms

DS7423

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;

Names and Identifiers

• Canonical Smiles: C[C@@H]1CN(CCN1C(=O)C)C2=NC3=C(N2CC(F)(F)F)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N
• IUPAC Name: 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone
• InChIKey: SOJJMSYMCLIQCZ-CYBMUJFWSA-N
• INCHI: 1S/C22H27F3N10O2/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28)/t13-/m1/s1
• Isomeric SMILES: C[C@@H]1CN(CCN1C(=O)C)C2=NC3=C(N2CC(F)(F)F)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N
• PubChem CID: 45378170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: 6-alkylaminopurines Dialkylarylamines Aminopyrimidines and derivatives Aminoimidazoles Imidolactams N-substituted imidazoles Morpholines Tertiary carboxylic acid amides Acetamides Heteroaromatic compounds Amino acids and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organofluorides Carbonyl compounds Primary amines Alkyl fluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 6-alkylaminopurine - 6-aminopurine - Purine - Imidazopyrimidine - Dialkylarylamine - Aminopyrimidine - Oxazinane - N-substituted imidazole - Aminoimidazole - Pyrimidine - Morpholine - Imidolactam - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Acetamide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Oxacycle - Organooxygen compound - Alkyl halide - Primary amine - Organohalogen compound - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (0 Activities)

Discover Target: PIK3CG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (0 Activities)

Discover Target: PIK3CA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CB Tchem Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (0 Activities)

Discover Target: PIK3CB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (0 Activities)

Discover Target: PIK3CD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MTOR Tclin Serine/threonine-protein kinase mTOR (0 Activities)

Discover Target: MTOR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 520.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 520.227 Da
• Monoisotopic Mass: 520.227 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 795.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1